Np mrd loader

Record Information
Version2.0
Created at2023-11-02 12:03:22 UTC
Updated at2024-09-03 04:17:56 UTC
NP-MRD IDNP0332095
Natural Product DOIhttps://doi.org/10.57994/1223
Secondary Accession NumbersNone
Natural Product Identification
Common Namemaydistacin C
DescriptionMaydistacin C belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on maydistacin C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H40O6
Average Mass460.6110 Da
Monoisotopic Mass460.28249 Da
IUPAC Name(2S)-2-[(3aS,10R,13R,16aR)-2,10,13-trihydroxy-3a,6,10,14-tetramethyl-3-oxo-3H,3aH,4H,7H,10H,11H,12H,13H,16H,16aH-cyclopenta[15]annulen-1-yl]propyl acetate
Traditional Name(2S)-2-[(3aS,10R,13R,16aR)-2,10,13-trihydroxy-3a,6,10,14-tetramethyl-3-oxo-4H,7H,11H,12H,13H,16H,16aH-cyclopenta[15]annulen-1-yl]propyl acetate
CAS Registry NumberNot Available
SMILES
[H][C@]12C\C=C(C)\[C@H](O)CC[C@@](C)(O)\C=C\C\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)COC(C)=O
InChI Identifier
InChI=1S/C27H40O6/c1-17-8-7-13-26(5,32)14-12-22(29)18(2)9-10-21-23(19(3)16-33-20(4)28)24(30)25(31)27(21,6)15-11-17/h7,9,11,13,19,21-22,29-30,32H,8,10,12,14-16H2,1-6H3/b13-7+,17-11+,18-9+/t19-,21-,22-,26+,27+/m1/s1
InChI KeyRCSQWTNSYUNLQG-AUKSCJOSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)791009327@qq.comSchool of Pharmacy, Tongji Medical College, Huazhong University of Science and TechnologyZhengyi Shi2024-05-04View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)791009327@qq.comSchool of Pharmacy, Tongji Medical College, Huazhong University of Science and TechnologyZhengyi Shi2023-11-02View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)791009327@qq.comSchool of Pharmacy, Tongji Medical College, Huazhong University of Science and TechnologyZhengyi Shi2023-11-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)791009327@qq.comSchool of Pharmacy, Tongji Medical College, Huazhong University of Science and TechnologyZhengyi Shi2023-11-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)791009327@qq.comSchool of Pharmacy, Tongji Medical College, Huazhong University of Science and TechnologyZhengyi Shi2023-11-02View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)791009327@qq.comSchool of Pharmacy, Tongji Medical College, Huazhong University of Science and TechnologyZhengyi Shi2023-11-02View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)791009327@qq.comSchool of Pharmacy, Tongji Medical College, Huazhong University of Science and TechnologyZhengyi Shi2023-11-02View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400, CD3OD, simulated)791009327@qq.comSchool of Pharmacy, Tongji Medical College, Huazhong University of Science and TechnologyZhengyi Shi2024-05-04View Spectrum
Species
Species of Origin
Species NameSourceReference
maydis
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesterterpenoids
Direct ParentSesterterpenoids
Alternative Parents
Substituents
  • Sesterterpenoid
  • Fatty alcohol ester
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Alpha,beta-unsaturated ketone
  • Tertiary alcohol
  • Enone
  • Alpha-hydroxy ketone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.61ChemAxon
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity133.16 m³·mol⁻¹ChemAxon
Polarizability50.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References